Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion.
sum~i~(sum~j~|F~j~ - <F>|)
Rmerge(F) = --------------------------
sumi(sumj
Fj = the amplitude of the jth observation of reflection i
sumi is taken over all reflections
sumj is taken over all observations of each reflection
The value of Rmerge(I) for all reflections in a given shell.
sum~i~(sum~j~|I~j~ - <I>|)
Rmerge(I) = --------------------------
sumi(sumj)
Ij = the intensity of the jth observation of reflection i
= the mean of the intensities of all observations of
reflection i
sumi is taken over all reflections
sumj is taken over all observations of each reflection
The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell.
sum~i~(sum~j~|I~j~ - <I>|)
Rmerge(I) = --------------------------
sumi(sumj)
Ij = the intensity of the jth observation of reflection i
= the mean of the intensities of all observations of
reflection i
sumi is taken over all reflections
sumj is taken over all observations of each reflection
The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.
The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.
The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.
The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
The total number of reflections measured for this shell.
The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
The number of unique reflections it is possible to measure in this shell.
The total number of measured reflections which are symmetry- unique after merging for this shell.
The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell.
The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell.
Ref: Karplus & Diederichs (2012), Science 336, 1030-33
R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell.
Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass,
A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell.
sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
Rpim = --------------------------------------------------
sumi ( sumj Ij )
Ij = the intensity of the jth observation of reflection i
<Ii> = the mean of the intensities of all observations of
reflection i
Ni = the redundancy (the number of times reflection i
has been measured).
sumi is taken over all reflections
sumj is taken over all observations of each reflection.
Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell.
sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
Rrim = --------------------------------------------------------
sum~i~ ( sum~j~ I~j~ )
I~j~ = the intensity of the jth observation of reflection i
<I~i~> = the mean of the intensities of all observations of
reflection i
N~i~ = the redundancy (the number of times reflection i
has been measured).
sum~i~ is taken over all reflections
sum~j~ is taken over all observations of each reflection.
Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
Biol. 4, 269-275.
Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
30, 203-205.
Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
R sym value in percent.
Chi-squared statistic for this resolution shell.
An identifier for the diffraction data set corresponding to this resolution shell.
Multiple diffraction data sets specified as a comma separated list.
The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell.
_reflns_shell.pdbx_netI_over_sigmaI_all = <I/sigma(I)>
The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see _reflns.observed_criterion) in the resolution shell.
_reflns_shell.pdbx_netI_over_sigmaI_obs = <I/sigma(I)>
An ordinal identifier for this resolution shell.
Redundancy for the current shell.
The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, _reflns.observed_criterion.
The percentage of geometrically possible reflections represented by all reflections measured for this shell.
The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
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Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low.
Rmerge(F) = -------------------------- sum)
i(sumjF = the mean of the amplitudes of all observations of
reflection i
j= the amplitude of the jth observation of reflection isum
iis taken over all reflections sumjis taken over all observations of each reflection